REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d00_1_H DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.589 177.584 0.008 0.000 1.274 334 A CA 0.000 52.041 52.037 0.006 0.000 0.836 334 A CB 0.000 19.003 19.000 0.006 0.000 0.831 335 M N 0.699 120.304 119.600 0.008 0.000 3.553 335 M HA 0.644 5.123 4.480 -0.001 0.000 0.174 335 M C 0.852 177.158 176.300 0.010 0.000 1.500 335 M CA 1.667 56.973 55.300 0.010 0.000 1.615 335 M CB -2.248 30.358 32.600 0.010 0.000 1.423 335 M HN 2.007 nan 8.290 nan 0.000 0.445 336 A N -1.039 121.787 122.820 0.010 0.000 1.848 336 A HA 0.492 4.811 4.320 -0.001 0.000 0.184 336 A C 1.795 179.385 177.584 0.010 0.000 1.946 336 A CA 1.141 53.184 52.037 0.009 0.000 1.093 336 A CB -0.608 18.397 19.000 0.007 0.000 1.014 336 A HN 0.812 nan 8.150 nan 0.000 0.638 337 D N -0.279 120.125 120.400 0.008 0.000 2.317 337 D HA 0.207 4.846 4.640 -0.001 0.000 0.211 337 D C 1.745 178.051 176.300 0.010 0.000 0.966 337 D CA 1.340 55.344 54.000 0.007 0.000 0.876 337 D CB -0.231 40.571 40.800 0.003 0.000 0.927 337 D HN 0.245 nan 8.370 nan 0.000 0.519 338 L N 0.335 121.565 121.223 0.012 0.000 2.093 338 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 338 L C 2.941 179.823 176.870 0.019 0.000 1.085 338 L CA 2.475 57.324 54.840 0.014 0.000 0.755 338 L CB -0.583 41.484 42.059 0.014 0.000 0.904 338 L HN 0.412 nan 8.230 nan 0.000 0.435 339 E N -0.943 119.269 120.200 0.019 0.000 2.007 339 E HA -0.341 4.008 4.350 -0.001 0.000 0.203 339 E C 2.187 178.803 176.600 0.027 0.000 1.020 339 E CA 2.590 59.004 56.400 0.024 0.000 0.845 339 E CB -1.511 28.203 29.700 0.023 0.000 0.779 339 E HN 0.619 nan 8.360 nan 0.000 0.466 340 Q N -0.204 119.611 119.800 0.025 0.000 2.156 340 Q HA -0.289 4.050 4.340 -0.001 0.000 0.211 340 Q C 2.648 178.665 176.000 0.028 0.000 0.995 340 Q CA 4.490 60.308 55.803 0.026 0.000 0.877 340 Q CB -1.772 26.976 28.738 0.017 0.000 0.920 340 Q HN 1.089 nan 8.270 nan 0.000 0.416 341 K N -0.174 120.241 120.400 0.024 0.000 2.063 341 K HA 0.042 4.361 4.320 -0.001 0.000 0.208 341 K C 2.459 179.083 176.600 0.040 0.000 1.048 341 K CA 1.641 57.945 56.287 0.028 0.000 0.928 341 K CB -1.077 31.438 32.500 0.024 0.000 0.713 341 K HN 0.609 nan 8.250 nan 0.000 0.442 342 V N 0.725 120.662 119.914 0.039 0.000 2.453 342 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 342 V C 2.474 178.601 176.094 0.056 0.000 1.048 342 V CA 1.324 63.651 62.300 0.045 0.000 1.049 342 V CB -0.391 31.455 31.823 0.039 0.000 0.672 342 V HN 0.424 nan 8.190 nan 0.000 0.457 343 L N 0.753 122.008 121.223 0.054 0.000 2.056 343 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 343 L C 2.861 179.777 176.870 0.076 0.000 1.078 343 L CA 2.429 57.308 54.840 0.065 0.000 0.749 343 L CB -1.477 40.618 42.059 0.060 0.000 0.901 343 L HN 0.492 nan 8.230 nan 0.000 0.433 344 E N -0.284 119.954 120.200 0.064 0.000 2.007 344 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 344 E C 2.102 178.759 176.600 0.096 0.000 0.999 344 E CA 1.882 58.322 56.400 0.065 0.000 0.811 344 E CB -0.884 28.840 29.700 0.039 0.000 0.762 344 E HN 0.498 nan 8.360 nan 0.000 0.450 345 M N -0.059 119.598 119.600 0.095 0.000 2.128 345 M HA -0.263 4.216 4.480 -0.001 0.000 0.253 345 M C 2.488 178.865 176.300 0.129 0.000 1.079 345 M CA 2.426 57.796 55.300 0.117 0.000 1.082 345 M CB -0.384 32.269 32.600 0.089 0.000 1.335 345 M HN 0.583 nan 8.290 nan 0.000 0.401 346 E N -0.011 120.253 120.200 0.108 0.000 2.268 346 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 346 E C 1.591 178.271 176.600 0.133 0.000 0.995 346 E CA 1.150 57.616 56.400 0.109 0.000 0.836 346 E CB 0.122 29.876 29.700 0.089 0.000 0.763 346 E HN 0.535 nan 8.360 nan 0.000 0.491 347 A N 0.599 123.510 122.820 0.153 0.000 2.252 347 A HA 0.126 4.446 4.320 -0.001 0.000 0.213 347 A C 1.027 178.773 177.584 0.270 0.000 1.188 347 A CA 0.216 52.377 52.037 0.207 0.000 0.863 347 A CB 0.156 19.290 19.000 0.223 0.000 0.893 347 A HN 0.275 nan 8.150 nan 0.000 0.495 348 S N 0.556 116.378 115.700 0.203 0.000 2.585 348 S HA 0.484 4.953 4.470 -0.001 0.000 0.273 348 S C 0.228 174.920 174.600 0.153 0.000 1.339 348 S CA 0.327 58.624 58.200 0.162 0.000 1.028 348 S CB 0.758 64.031 63.200 0.121 0.000 0.906 348 S HN 0.739 nan 8.310 nan 0.000 0.528 349 T N -1.361 113.243 114.554 0.082 0.000 2.901 349 T HA 0.606 4.955 4.350 -0.001 0.000 0.293 349 T C -1.052 173.571 174.700 -0.129 0.000 1.084 349 T CA -0.737 61.437 62.100 0.122 0.000 1.008 349 T CB 0.919 69.931 68.868 0.239 0.000 1.170 349 T HN 0.600 nan 8.240 nan 0.000 0.509 350 Y N 0.364 120.807 120.300 0.238 0.000 2.698 350 Y HA 0.295 4.845 4.550 -0.001 0.000 0.261 350 Y C 0.465 176.477 175.900 0.186 0.000 1.104 350 Y CA -0.940 57.283 58.100 0.204 0.000 1.145 350 Y CB 0.493 38.978 38.460 0.042 0.000 1.191 350 Y HN 0.823 nan 8.280 nan 0.000 0.564 351 D N -2.264 118.307 120.400 0.285 0.000 2.636 351 D HA 0.249 4.888 4.640 -0.001 0.000 0.270 351 D C 1.541 177.976 176.300 0.225 0.000 1.430 351 D CA 0.208 54.343 54.000 0.225 0.000 0.796 351 D CB 0.151 41.053 40.800 0.170 0.000 1.117 351 D HN 0.241 nan 8.370 nan 0.000 0.480 352 G N -0.322 108.667 108.800 0.316 0.000 2.212 352 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.266 352 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.266 352 G C 0.090 175.137 174.900 0.245 0.000 0.978 352 G CA 0.497 45.809 45.100 0.355 0.000 0.632 352 G HN 0.464 nan 8.290 nan 0.000 0.537 353 V N 0.774 120.775 119.914 0.145 0.000 2.398 353 V HA 0.749 4.868 4.120 -0.001 0.000 0.286 353 V C -0.453 175.618 176.094 -0.039 0.000 1.026 353 V CA -0.674 61.645 62.300 0.032 0.000 0.868 353 V CB 1.510 33.355 31.823 0.037 0.000 0.982 353 V HN 0.373 nan 8.190 nan 0.000 0.443 354 F N 5.886 125.593 119.950 -0.405 0.000 2.561 354 F HA 0.700 5.226 4.527 -0.001 0.000 0.313 354 F C -0.725 174.948 175.800 -0.212 0.000 1.126 354 F CA -0.974 56.728 58.000 -0.496 0.000 0.918 354 F CB 1.569 39.783 39.000 -1.309 0.000 1.199 354 F HN 0.327 nan 8.300 nan 0.000 0.444 355 I N 5.340 125.421 120.570 -0.815 0.000 2.410 355 I HA 0.156 4.326 4.170 -0.001 0.000 0.286 355 I C -1.637 174.102 176.117 -0.630 0.000 1.009 355 I CA -0.625 60.394 61.300 -0.469 0.000 1.111 355 I CB 1.253 39.146 38.000 -0.178 0.000 1.262 355 I HN 0.593 nan 8.210 nan 0.000 0.443 356 W N 8.751 129.732 121.300 -0.532 0.000 2.294 356 W HA 0.360 5.019 4.660 -0.001 0.000 0.314 356 W C -0.424 176.003 176.519 -0.153 0.000 1.044 356 W CA -1.434 55.726 57.345 -0.308 0.000 1.284 356 W CB 0.884 30.345 29.460 0.001 0.000 1.231 356 W HN 0.309 nan 8.180 nan 0.000 0.419 357 K N 7.369 127.749 120.400 -0.032 0.000 2.253 357 K HA 0.376 4.695 4.320 -0.001 0.000 0.277 357 K C -0.690 175.654 176.600 -0.427 0.000 1.053 357 K CA -0.391 55.622 56.287 -0.457 0.000 0.892 357 K CB 0.363 32.607 32.500 -0.427 0.000 1.102 357 K HN 0.530 nan 8.250 nan 0.000 0.469 358 I N 3.678 123.894 120.570 -0.590 0.000 2.306 358 I HA 0.108 4.277 4.170 -0.001 0.000 0.288 358 I C 0.005 175.972 176.117 -0.250 0.000 1.036 358 I CA -0.321 60.715 61.300 -0.440 0.000 1.221 358 I CB 1.607 39.288 38.000 -0.532 0.000 1.385 358 I HN 0.563 nan 8.210 nan 0.000 0.472 359 S N 3.471 119.087 115.700 -0.140 0.000 2.738 359 S HA 0.192 4.661 4.470 -0.001 0.000 0.284 359 S C 0.409 175.009 174.600 0.001 0.000 1.146 359 S CA -0.366 57.790 58.200 -0.072 0.000 0.997 359 S CB 0.831 63.999 63.200 -0.054 0.000 1.081 359 S HN 0.750 nan 8.310 nan 0.000 0.553 360 D N -0.398 120.015 120.400 0.022 0.000 2.811 360 D HA -0.182 4.457 4.640 -0.001 0.000 0.231 360 D C 0.335 176.656 176.300 0.036 0.000 1.157 360 D CA 0.273 54.288 54.000 0.025 0.000 0.716 360 D CB -1.024 39.778 40.800 0.005 0.000 1.077 360 D HN 0.461 nan 8.370 nan 0.000 0.428 361 F N 0.771 120.671 119.950 -0.083 0.000 2.043 361 F HA -0.260 4.267 4.527 -0.001 0.000 0.297 361 F C 2.285 178.052 175.800 -0.055 0.000 1.118 361 F CA 2.745 60.693 58.000 -0.087 0.000 1.202 361 F CB -0.783 38.161 39.000 -0.093 0.000 0.965 361 F HN 0.136 nan 8.300 nan 0.000 0.482 362 A N 0.364 123.135 122.820 -0.082 0.000 1.927 362 A HA -0.304 4.015 4.320 -0.001 0.000 0.220 362 A C 2.430 179.894 177.584 -0.200 0.000 1.185 362 A CA 2.206 54.142 52.037 -0.168 0.000 0.639 362 A CB -1.013 17.980 19.000 -0.012 0.000 0.820 362 A HN 0.548 nan 8.150 nan 0.000 0.451 363 R N -0.256 120.166 120.500 -0.129 0.000 2.066 363 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 363 R C 2.079 178.295 176.300 -0.139 0.000 1.131 363 R CA 1.707 57.744 56.100 -0.105 0.000 0.955 363 R CB -0.242 30.023 30.300 -0.058 0.000 0.851 363 R HN 0.532 nan 8.270 nan 0.000 0.432 364 K N -0.147 120.151 120.400 -0.170 0.000 2.148 364 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 364 K C 2.282 178.738 176.600 -0.240 0.000 1.050 364 K CA 0.762 56.947 56.287 -0.170 0.000 0.942 364 K CB -0.095 32.318 32.500 -0.144 0.000 0.724 364 K HN 0.052 nan 8.250 nan 0.000 0.446 365 R N 1.366 121.623 120.500 -0.406 0.000 2.062 365 R HA -0.125 4.214 4.340 -0.001 0.000 0.229 365 R C 2.259 178.425 176.300 -0.224 0.000 1.128 365 R CA 1.590 57.438 56.100 -0.421 0.000 0.960 365 R CB -0.111 29.754 30.300 -0.725 0.000 0.855 365 R HN 0.144 nan 8.270 nan 0.000 0.432 366 Q N 1.327 121.012 119.800 -0.191 0.000 2.124 366 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 366 Q C 1.508 177.457 176.000 -0.084 0.000 0.977 366 Q CA 1.963 57.698 55.803 -0.113 0.000 0.850 366 Q CB -0.150 28.533 28.738 -0.091 0.000 0.901 366 Q HN 0.428 nan 8.270 nan 0.000 0.429 367 E N -0.498 119.647 120.200 -0.091 0.000 2.204 367 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 367 E C 1.706 178.272 176.600 -0.057 0.000 0.990 367 E CA 0.865 57.226 56.400 -0.066 0.000 0.821 367 E CB -0.122 29.539 29.700 -0.065 0.000 0.750 367 E HN 0.519 nan 8.360 nan 0.000 0.477 368 A N 0.739 123.519 122.820 -0.068 0.000 1.878 368 A HA -0.057 4.262 4.320 -0.001 0.000 0.213 368 A C 2.469 180.043 177.584 -0.018 0.000 1.192 368 A CA 0.535 52.549 52.037 -0.039 0.000 0.619 368 A CB -0.482 18.496 19.000 -0.037 0.000 0.837 368 A HN 0.088 nan 8.150 nan 0.000 0.446 369 V N 0.288 120.182 119.914 -0.033 0.000 2.324 369 V HA -0.304 3.815 4.120 -0.001 0.000 0.250 369 V C 2.958 179.044 176.094 -0.012 0.000 1.060 369 V CA 2.095 64.384 62.300 -0.019 0.000 1.042 369 V CB -1.156 30.648 31.823 -0.032 0.000 0.650 369 V HN 0.591 nan 8.190 nan 0.000 0.450 370 A N -0.937 121.870 122.820 -0.021 0.000 2.119 370 A HA 0.270 4.589 4.320 -0.001 0.000 0.217 370 A C 2.108 179.687 177.584 -0.009 0.000 1.153 370 A CA 1.396 53.424 52.037 -0.015 0.000 0.692 370 A CB -0.572 18.416 19.000 -0.021 0.000 0.799 370 A HN 1.317 nan 8.150 nan 0.000 0.458 371 G N -1.313 107.483 108.800 -0.006 0.000 2.176 371 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.253 371 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.253 371 G C 1.030 175.925 174.900 -0.008 0.000 0.979 371 G CA 0.833 45.933 45.100 0.001 0.000 0.641 371 G HN 0.545 nan 8.290 nan 0.000 0.530 372 R N -0.272 120.218 120.500 -0.017 0.000 2.062 372 R HA 0.328 4.668 4.340 -0.001 0.000 0.229 372 R C 0.970 177.252 176.300 -0.030 0.000 1.128 372 R CA 1.335 57.422 56.100 -0.021 0.000 0.960 372 R CB -0.012 30.274 30.300 -0.023 0.000 0.855 372 R HN 0.455 nan 8.270 nan 0.000 0.432 373 I N 0.816 121.362 120.570 -0.040 0.000 2.698 373 I HA 0.209 4.378 4.170 -0.001 0.000 0.276 373 I C -2.159 173.912 176.117 -0.077 0.000 1.166 373 I CA -1.755 59.508 61.300 -0.061 0.000 1.101 373 I CB 2.139 40.103 38.000 -0.060 0.000 1.305 373 I HN -0.049 nan 8.210 nan 0.000 0.526 374 P HA -0.079 nan 4.420 nan 0.000 0.216 374 P C 0.299 177.468 177.300 -0.219 0.000 1.150 374 P CA 0.897 63.969 63.100 -0.047 0.000 0.837 374 P CB 0.429 32.149 31.700 0.033 0.000 0.786 375 A N -1.364 121.210 122.820 -0.409 0.000 2.556 375 A HA 0.714 5.034 4.320 -0.001 0.000 0.294 375 A C -1.242 176.082 177.584 -0.433 0.000 1.091 375 A CA -0.583 51.057 52.037 -0.661 0.000 0.704 375 A CB 1.065 19.184 19.000 -1.467 0.000 1.300 375 A HN -0.113 nan 8.150 nan 0.000 0.406 376 I N 0.364 120.749 120.570 -0.309 0.000 2.647 376 I HA 0.469 4.638 4.170 -0.001 0.000 0.295 376 I C -1.163 174.928 176.117 -0.043 0.000 1.078 376 I CA -0.361 60.879 61.300 -0.100 0.000 1.048 376 I CB 2.128 40.206 38.000 0.130 0.000 1.239 376 I HN 0.622 nan 8.210 nan 0.000 0.421 377 F N 2.404 122.398 119.950 0.074 0.000 2.399 377 F HA 0.441 4.967 4.527 -0.001 0.000 0.328 377 F C 0.930 176.601 175.800 -0.214 0.000 1.084 377 F CA -0.363 57.587 58.000 -0.084 0.000 1.053 377 F CB 1.941 40.862 39.000 -0.131 0.000 1.209 377 F HN 0.504 nan 8.300 nan 0.000 0.502 378 S N 1.814 117.223 115.700 -0.486 0.000 2.758 378 S HA 0.688 5.157 4.470 -0.001 0.000 0.292 378 S C -2.788 171.539 174.600 -0.455 0.000 1.131 378 S CA -1.500 56.078 58.200 -1.038 0.000 0.997 378 S CB 1.490 63.514 63.200 -1.960 0.000 1.111 378 S HN 0.229 nan 8.310 nan 0.000 0.552 379 P HA 0.431 nan 4.420 nan 0.000 0.274 379 P C -1.024 176.038 177.300 -0.396 0.000 1.246 379 P CA -0.436 62.554 63.100 -0.183 0.000 0.795 379 P CB 0.271 32.001 31.700 0.050 0.000 1.006 380 A N 1.287 123.896 122.820 -0.351 0.000 2.316 380 A HA 0.683 5.002 4.320 -0.001 0.000 0.284 380 A C -0.434 176.845 177.584 -0.508 0.000 1.115 380 A CA -0.133 51.589 52.037 -0.525 0.000 0.812 380 A CB -0.449 18.242 19.000 -0.515 0.000 1.064 380 A HN 0.564 nan 8.150 nan 0.000 0.489 381 F N -0.782 118.660 119.950 -0.846 0.000 2.692 381 F HA 0.885 5.411 4.527 -0.001 0.000 0.320 381 F C -1.494 173.861 175.800 -0.743 0.000 1.123 381 F CA -1.396 56.216 58.000 -0.646 0.000 0.961 381 F CB 1.110 39.803 39.000 -0.512 0.000 1.383 381 F HN 0.466 nan 8.300 nan 0.000 0.483 382 Y N -1.010 119.180 120.300 -0.182 0.000 2.609 382 Y HA 0.427 4.976 4.550 -0.001 0.000 0.342 382 Y C 1.198 177.177 175.900 0.131 0.000 1.058 382 Y CA -0.598 57.434 58.100 -0.114 0.000 1.055 382 Y CB 1.882 40.266 38.460 -0.126 0.000 1.292 382 Y HN 0.764 nan 8.280 nan 0.000 0.476 383 T N -2.939 111.835 114.554 0.367 0.000 2.942 383 T HA 0.171 4.520 4.350 -0.001 0.000 0.265 383 T C 0.441 175.320 174.700 0.297 0.000 1.062 383 T CA 0.987 63.297 62.100 0.350 0.000 1.139 383 T CB -0.228 68.887 68.868 0.412 0.000 0.883 383 T HN 0.616 nan 8.240 nan 0.000 0.468 384 S N -0.899 114.983 115.700 0.304 0.000 2.643 384 S HA 0.608 5.077 4.470 -0.001 0.000 0.270 384 S C 0.321 175.065 174.600 0.240 0.000 1.166 384 S CA -0.958 57.386 58.200 0.240 0.000 0.815 384 S CB 2.036 65.338 63.200 0.170 0.000 1.139 384 S HN 0.016 nan 8.310 nan 0.000 0.472 385 R N 0.124 120.667 120.500 0.072 0.000 2.133 385 R HA -0.035 4.304 4.340 -0.001 0.000 0.247 385 R C 0.175 176.164 176.300 -0.518 0.000 1.151 385 R CA 2.044 57.960 56.100 -0.307 0.000 0.971 385 R CB -0.799 29.187 30.300 -0.522 0.000 0.866 385 R HN 0.778 nan 8.270 nan 0.000 0.447 386 Y N -1.321 118.985 120.300 0.010 0.000 2.699 386 Y HA 0.442 4.991 4.550 -0.001 0.000 0.282 386 Y C 0.884 176.792 175.900 0.014 0.000 1.058 386 Y CA -0.283 57.809 58.100 -0.012 0.000 1.194 386 Y CB 0.685 39.123 38.460 -0.036 0.000 1.193 386 Y HN 0.107 nan 8.280 nan 0.000 0.562 387 G N -0.743 108.159 108.800 0.170 0.000 2.630 387 G HA2 0.202 4.161 3.960 -0.001 0.000 0.223 387 G HA3 0.202 4.161 3.960 -0.001 0.000 0.223 387 G C -0.992 173.996 174.900 0.146 0.000 1.434 387 G CA -0.459 44.717 45.100 0.125 0.000 1.057 387 G HN 0.138 nan 8.290 nan 0.000 0.570 388 Y N -0.132 120.298 120.300 0.216 0.000 2.336 388 Y HA 0.341 4.890 4.550 -0.001 0.000 0.331 388 Y C 0.910 176.858 175.900 0.081 0.000 1.211 388 Y CA 0.094 58.309 58.100 0.192 0.000 1.346 388 Y CB 0.922 39.524 38.460 0.237 0.000 1.271 388 Y HN 0.238 nan 8.280 nan 0.000 0.538 389 K N 3.843 124.295 120.400 0.087 0.000 2.185 389 K HA 0.646 4.965 4.320 -0.001 0.000 0.269 389 K C -1.287 174.979 176.600 -0.557 0.000 0.987 389 K CA -0.347 55.657 56.287 -0.472 0.000 0.865 389 K CB 0.551 32.848 32.500 -0.339 0.000 1.090 389 K HN 0.781 nan 8.250 nan 0.000 0.450 390 M N 2.822 121.849 119.600 -0.956 0.000 2.618 390 M HA 0.468 4.947 4.480 -0.001 0.000 0.281 390 M C -1.021 174.591 176.300 -1.146 0.000 1.267 390 M CA -0.913 53.749 55.300 -1.064 0.000 0.845 390 M CB 2.082 33.989 32.600 -1.154 0.000 1.732 390 M HN 0.902 nan 8.290 nan 0.000 0.461 391 C N -0.553 118.233 119.300 -0.857 0.000 3.320 391 C HA 0.874 5.333 4.460 -0.001 0.000 0.335 391 C C -1.687 173.117 174.990 -0.309 0.000 1.430 391 C CA -1.089 57.611 59.018 -0.530 0.000 1.271 391 C CB 0.816 28.264 27.740 -0.486 0.000 1.609 391 C HN 0.953 nan 8.230 nan 0.000 0.457 392 L N 1.016 122.134 121.223 -0.176 0.000 2.319 392 L HA 0.776 5.115 4.340 -0.001 0.000 0.267 392 L C -0.119 176.786 176.870 0.058 0.000 1.011 392 L CA -0.646 54.205 54.840 0.018 0.000 0.818 392 L CB 1.617 43.768 42.059 0.154 0.000 1.316 392 L HN 0.863 nan 8.230 nan 0.000 0.432 393 R N 1.688 122.330 120.500 0.236 0.000 2.538 393 R HA 0.628 4.967 4.340 -0.001 0.000 0.292 393 R C -1.794 174.724 176.300 0.364 0.000 1.008 393 R CA -0.472 55.745 56.100 0.195 0.000 0.896 393 R CB 2.200 32.517 30.300 0.027 0.000 1.187 393 R HN 0.666 nan 8.270 nan 0.000 0.440 394 I N 3.527 124.288 120.570 0.318 0.000 2.569 394 I HA 0.402 4.572 4.170 -0.001 0.000 0.296 394 I C -1.480 174.721 176.117 0.141 0.000 1.028 394 I CA -1.011 60.484 61.300 0.326 0.000 1.082 394 I CB 1.503 39.672 38.000 0.281 0.000 1.264 394 I HN 0.668 nan 8.210 nan 0.000 0.429 395 Y N 7.054 127.458 120.300 0.173 0.000 2.402 395 Y HA 0.324 4.873 4.550 -0.001 0.000 0.332 395 Y C 0.850 176.804 175.900 0.090 0.000 0.960 395 Y CA -0.647 57.522 58.100 0.115 0.000 1.228 395 Y CB 1.289 39.843 38.460 0.157 0.000 1.120 395 Y HN 0.485 nan 8.280 nan 0.000 0.491 396 L N 1.772 123.071 121.223 0.127 0.000 2.450 396 L HA -0.177 4.162 4.340 -0.001 0.000 0.224 396 L C 1.091 178.010 176.870 0.081 0.000 1.149 396 L CA 1.319 56.204 54.840 0.075 0.000 0.816 396 L CB -0.048 41.976 42.059 -0.058 0.000 0.932 396 L HN 0.595 nan 8.230 nan 0.000 0.449 397 N N -0.004 118.767 118.700 0.118 0.000 2.365 397 N HA 0.253 4.992 4.740 -0.001 0.000 0.257 397 N C -0.018 175.572 175.510 0.133 0.000 1.287 397 N CA 0.579 53.687 53.050 0.096 0.000 0.882 397 N CB 0.753 39.270 38.487 0.051 0.000 1.250 397 N HN 0.208 nan 8.380 nan 0.000 0.507 398 G N 0.824 109.739 108.800 0.192 0.000 2.712 398 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.686 398 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.686 398 G C -1.311 173.632 174.900 0.073 0.000 1.321 398 G CA -0.341 44.853 45.100 0.158 0.000 0.813 398 G HN 0.476 nan 8.290 nan 0.000 0.599 399 D N -0.190 120.171 120.400 -0.065 0.000 2.819 399 D HA 0.734 5.373 4.640 -0.001 0.000 0.232 399 D C 1.128 177.364 176.300 -0.107 0.000 1.160 399 D CA 1.548 55.383 54.000 -0.275 0.000 0.858 399 D CB 1.337 41.622 40.800 -0.859 0.000 1.610 399 D HN 1.963 nan 8.370 nan 0.000 0.481 400 G N 1.983 110.724 108.800 -0.099 0.000 2.651 400 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.315 400 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.315 400 G C 1.325 176.213 174.900 -0.019 0.000 1.258 400 G CA 1.689 46.761 45.100 -0.047 0.000 1.002 400 G HN 1.141 nan 8.290 nan 0.000 0.551 401 T N -1.320 113.224 114.554 -0.016 0.000 2.869 401 T HA 0.154 4.504 4.350 -0.001 0.000 0.270 401 T C 2.118 176.805 174.700 -0.022 0.000 1.082 401 T CA 1.936 64.023 62.100 -0.021 0.000 1.123 401 T CB -0.362 68.484 68.868 -0.037 0.000 0.856 401 T HN 1.792 nan 8.240 nan 0.000 0.499 402 G N 0.367 109.159 108.800 -0.013 0.000 3.159 402 G HA2 0.431 4.390 3.960 -0.001 0.000 0.232 402 G HA3 0.431 4.390 3.960 -0.001 0.000 0.232 402 G C 0.680 175.647 174.900 0.111 0.000 1.116 402 G CA -0.223 44.904 45.100 0.044 0.000 0.767 402 G HN 0.877 nan 8.290 nan 0.000 0.547 403 R N 0.538 121.073 120.500 0.058 0.000 2.504 403 R HA 0.434 4.773 4.340 -0.001 0.000 0.291 403 R C 1.663 178.006 176.300 0.071 0.000 0.974 403 R CA 0.746 56.881 56.100 0.058 0.000 1.077 403 R CB -1.062 29.256 30.300 0.029 0.000 0.926 403 R HN 1.528 nan 8.270 nan 0.000 0.407 404 G N 0.814 109.656 108.800 0.071 0.000 2.245 404 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.264 404 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.264 404 G C 1.213 176.143 174.900 0.050 0.000 0.985 404 G CA 1.759 46.890 45.100 0.053 0.000 0.625 404 G HN 1.926 nan 8.290 nan 0.000 0.536 405 T N -4.436 110.171 114.554 0.088 0.000 2.987 405 T HA 0.380 4.730 4.350 -0.001 0.000 0.248 405 T C 0.795 175.449 174.700 -0.077 0.000 0.997 405 T CA 0.834 62.962 62.100 0.048 0.000 1.013 405 T CB 0.461 69.424 68.868 0.158 0.000 1.077 405 T HN 0.593 nan 8.240 nan 0.000 0.483 406 H N -0.284 118.807 119.070 0.036 0.000 2.864 406 H HA 0.586 5.141 4.556 -0.001 0.000 0.354 406 H C -1.280 174.097 175.328 0.082 0.000 1.208 406 H CA -1.021 55.055 56.048 0.047 0.000 1.191 406 H CB 2.577 32.362 29.762 0.039 0.000 1.889 406 H HN 0.091 nan 8.280 nan 0.000 0.574 407 L N 1.345 122.713 121.223 0.241 0.000 2.264 407 L HA 0.286 4.625 4.340 -0.001 0.000 0.289 407 L C -0.564 176.464 176.870 0.264 0.000 1.044 407 L CA -0.245 54.735 54.840 0.234 0.000 0.807 407 L CB 0.702 42.898 42.059 0.228 0.000 1.192 407 L HN 0.411 nan 8.230 nan 0.000 0.425 408 S N 6.356 122.192 115.700 0.227 0.000 2.451 408 S HA 0.559 5.028 4.470 -0.001 0.000 0.301 408 S C -0.645 173.985 174.600 0.049 0.000 1.116 408 S CA -0.531 57.723 58.200 0.089 0.000 1.093 408 S CB 1.480 64.739 63.200 0.098 0.000 1.017 408 S HN 0.568 nan 8.310 nan 0.000 0.482 409 L N 4.146 125.194 121.223 -0.292 0.000 2.381 409 L HA 0.657 4.996 4.340 -0.001 0.000 0.274 409 L C -1.888 174.730 176.870 -0.421 0.000 0.988 409 L CA -0.661 54.031 54.840 -0.247 0.000 0.824 409 L CB 0.924 42.651 42.059 -0.553 0.000 1.263 409 L HN 0.591 nan 8.230 nan 0.000 0.410 410 F N 3.402 123.456 119.950 0.174 0.000 2.561 410 F HA 0.432 4.958 4.527 -0.001 0.000 0.321 410 F C -0.326 175.632 175.800 0.263 0.000 1.065 410 F CA -0.667 57.456 58.000 0.205 0.000 0.934 410 F CB 1.762 40.860 39.000 0.163 0.000 1.215 410 F HN 0.228 nan 8.300 nan 0.000 0.471 411 F N 2.117 122.279 119.950 0.353 0.000 2.399 411 F HA 0.757 5.283 4.527 -0.001 0.000 0.334 411 F C -0.959 174.911 175.800 0.116 0.000 1.097 411 F CA -0.992 57.163 58.000 0.259 0.000 1.076 411 F CB 1.071 40.322 39.000 0.417 0.000 1.162 411 F HN 0.131 nan 8.300 nan 0.000 0.495 412 V N 6.341 125.773 119.914 -0.803 0.000 2.483 412 V HA 0.342 4.461 4.120 -0.001 0.000 0.297 412 V C -0.782 174.746 176.094 -0.944 0.000 1.027 412 V CA -0.973 60.936 62.300 -0.651 0.000 0.855 412 V CB 1.484 33.101 31.823 -0.344 0.000 0.995 412 V HN 0.601 nan 8.190 nan 0.000 0.424 413 V N 6.389 125.909 119.914 -0.657 0.000 2.461 413 V HA 0.427 4.546 4.120 -0.001 0.000 0.275 413 V C 0.281 176.171 176.094 -0.341 0.000 1.047 413 V CA -0.014 61.992 62.300 -0.490 0.000 0.955 413 V CB 1.190 32.883 31.823 -0.217 0.000 0.988 413 V HN 0.805 nan 8.190 nan 0.000 0.471 414 M N 3.621 123.032 119.600 -0.316 0.000 2.706 414 M HA 0.469 4.948 4.480 -0.001 0.000 0.304 414 M C 0.088 176.312 176.300 -0.127 0.000 1.217 414 M CA -0.749 54.394 55.300 -0.262 0.000 0.922 414 M CB 1.495 33.888 32.600 -0.346 0.000 1.637 414 M HN 0.428 nan 8.290 nan 0.000 0.492 415 K N 1.178 121.503 120.400 -0.126 0.000 2.315 415 K HA 0.273 4.592 4.320 -0.001 0.000 0.291 415 K C -0.198 176.403 176.600 0.001 0.000 1.074 415 K CA -0.154 56.096 56.287 -0.061 0.000 0.936 415 K CB 0.170 32.619 32.500 -0.084 0.000 1.049 415 K HN 0.815 nan 8.250 nan 0.000 0.471 416 G N 3.732 112.591 108.800 0.099 0.000 2.504 416 G HA2 0.192 4.151 3.960 -0.001 0.000 0.288 416 G HA3 0.192 4.151 3.960 -0.001 0.000 0.288 416 G C -1.495 173.488 174.900 0.139 0.000 1.182 416 G CA -1.243 43.950 45.100 0.155 0.000 0.894 416 G HN 0.556 nan 8.290 nan 0.000 0.521 417 P HA -0.020 nan 4.420 nan 0.000 0.233 417 P C 0.355 177.722 177.300 0.112 0.000 1.167 417 P CA 0.642 63.810 63.100 0.113 0.000 0.770 417 P CB 0.519 32.288 31.700 0.116 0.000 0.837 418 N N -0.066 118.716 118.700 0.137 0.000 2.235 418 N HA 0.020 4.759 4.740 -0.001 0.000 0.231 418 N C 0.449 176.034 175.510 0.124 0.000 1.177 418 N CA -0.137 52.978 53.050 0.109 0.000 0.874 418 N CB 0.182 38.736 38.487 0.112 0.000 1.097 418 N HN -0.057 nan 8.380 nan 0.000 0.518 419 D N 1.851 122.367 120.400 0.193 0.000 2.203 419 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 419 D C 1.844 178.358 176.300 0.356 0.000 0.997 419 D CA 0.940 55.157 54.000 0.362 0.000 0.863 419 D CB 0.016 41.002 40.800 0.310 0.000 0.928 419 D HN 0.302 nan 8.370 nan 0.000 0.458 420 A N -0.067 122.864 122.820 0.185 0.000 2.070 420 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 420 A C 1.998 179.654 177.584 0.121 0.000 1.159 420 A CA 0.747 52.871 52.037 0.145 0.000 0.656 420 A CB -0.405 18.640 19.000 0.076 0.000 0.800 420 A HN 0.282 nan 8.150 nan 0.000 0.453 421 L N -0.832 120.440 121.223 0.081 0.000 2.607 421 L HA 0.202 4.541 4.340 -0.001 0.000 0.228 421 L C -0.534 176.312 176.870 -0.040 0.000 1.123 421 L CA -0.382 54.467 54.840 0.015 0.000 0.890 421 L CB -0.085 41.962 42.059 -0.020 0.000 1.103 421 L HN 0.180 nan 8.230 nan 0.000 0.468 422 L N 0.053 121.245 121.223 -0.052 0.000 2.352 422 L HA 0.531 4.870 4.340 -0.001 0.000 0.269 422 L C 0.801 177.475 176.870 -0.326 0.000 1.034 422 L CA -0.180 54.468 54.840 -0.320 0.000 0.806 422 L CB 0.720 42.334 42.059 -0.742 0.000 1.244 422 L HN -0.016 nan 8.230 nan 0.000 0.447 423 R N 0.600 120.903 120.500 -0.329 0.000 2.438 423 R HA 0.505 4.844 4.340 -0.001 0.000 0.287 423 R C -1.375 174.717 176.300 -0.347 0.000 1.077 423 R CA -0.245 55.748 56.100 -0.178 0.000 1.034 423 R CB -0.234 30.022 30.300 -0.073 0.000 0.993 423 R HN 0.645 nan 8.270 nan 0.000 0.459 424 W N 2.052 123.455 121.300 0.173 0.000 2.936 424 W HA 0.561 5.220 4.660 -0.001 0.000 0.338 424 W C -1.562 175.037 176.519 0.134 0.000 1.121 424 W CA -1.726 55.736 57.345 0.195 0.000 1.209 424 W CB 1.731 31.299 29.460 0.180 0.000 1.420 424 W HN 0.681 nan 8.180 nan 0.000 0.516 425 P HA 0.178 nan 4.420 nan 0.000 0.274 425 P C -0.951 176.572 177.300 0.373 0.000 1.246 425 P CA -0.357 63.060 63.100 0.530 0.000 0.795 425 P CB 0.855 32.788 31.700 0.389 0.000 1.006 426 F N 1.972 122.140 119.950 0.364 0.000 2.578 426 F HA 0.066 4.592 4.527 -0.001 0.000 0.381 426 F C 0.960 176.734 175.800 -0.044 0.000 1.069 426 F CA 0.352 58.362 58.000 0.018 0.000 1.231 426 F CB 0.114 39.258 39.000 0.239 0.000 1.086 426 F HN 0.309 nan 8.300 nan 0.000 0.564 427 N N 3.353 121.645 118.700 -0.681 0.000 2.377 427 N HA 0.069 4.808 4.740 -0.001 0.000 0.259 427 N C -1.242 173.939 175.510 -0.548 0.000 1.332 427 N CA -0.248 52.532 53.050 -0.450 0.000 0.877 427 N CB 0.147 38.487 38.487 -0.244 0.000 1.299 427 N HN 0.479 nan 8.380 nan 0.000 0.501 428 Q N 0.624 119.858 119.800 -0.944 0.000 2.235 428 Q HA 0.158 4.497 4.340 -0.001 0.000 0.250 428 Q C -0.158 175.673 176.000 -0.282 0.000 0.909 428 Q CA -0.240 55.212 55.803 -0.585 0.000 0.910 428 Q CB 1.650 29.978 28.738 -0.683 0.000 1.223 428 Q HN 0.248 nan 8.270 nan 0.000 0.432 429 K N 0.860 121.131 120.400 -0.216 0.000 2.414 429 K HA 0.244 4.563 4.320 -0.001 0.000 0.272 429 K C -0.929 175.498 176.600 -0.289 0.000 0.993 429 K CA -0.149 56.009 56.287 -0.214 0.000 0.964 429 K CB 0.570 32.972 32.500 -0.162 0.000 0.925 429 K HN 0.326 nan 8.250 nan 0.000 0.487 430 V N 3.154 122.748 119.914 -0.533 0.000 2.577 430 V HA 0.233 4.352 4.120 -0.001 0.000 0.303 430 V C -0.755 174.976 176.094 -0.605 0.000 1.042 430 V CA -0.783 61.117 62.300 -0.667 0.000 0.872 430 V CB 2.032 33.181 31.823 -1.123 0.000 0.998 430 V HN 0.891 nan 8.190 nan 0.000 0.423 431 T N 6.588 120.967 114.554 -0.292 0.000 2.797 431 T HA 0.717 5.066 4.350 -0.001 0.000 0.279 431 T C -0.509 174.162 174.700 -0.048 0.000 0.991 431 T CA -0.325 61.683 62.100 -0.153 0.000 0.979 431 T CB 1.030 69.855 68.868 -0.071 0.000 0.943 431 T HN 0.352 nan 8.240 nan 0.000 0.444 432 L N 3.802 125.052 121.223 0.045 0.000 2.346 432 L HA 0.705 5.044 4.340 -0.001 0.000 0.276 432 L C -0.377 176.672 176.870 0.298 0.000 1.006 432 L CA -0.782 54.125 54.840 0.112 0.000 0.817 432 L CB 1.714 43.766 42.059 -0.012 0.000 1.272 432 L HN 0.440 nan 8.230 nan 0.000 0.421 433 M N 3.959 123.723 119.600 0.273 0.000 2.501 433 M HA 0.457 4.936 4.480 -0.001 0.000 0.293 433 M C -1.548 174.971 176.300 0.365 0.000 1.192 433 M CA -0.697 54.811 55.300 0.347 0.000 0.886 433 M CB 3.188 35.867 32.600 0.132 0.000 1.710 433 M HN 0.301 nan 8.290 nan 0.000 0.457 434 L N 3.731 125.178 121.223 0.373 0.000 2.318 434 L HA 0.566 4.905 4.340 -0.001 0.000 0.277 434 L C -1.493 175.554 176.870 0.295 0.000 1.008 434 L CA -0.244 54.772 54.840 0.293 0.000 0.846 434 L CB 0.936 43.117 42.059 0.203 0.000 1.220 434 L HN 0.635 nan 8.230 nan 0.000 0.423 435 L N 3.866 125.252 121.223 0.272 0.000 2.367 435 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 435 L C -0.013 177.106 176.870 0.415 0.000 1.129 435 L CA -0.412 54.603 54.840 0.293 0.000 0.839 435 L CB 0.689 42.791 42.059 0.073 0.000 1.133 435 L HN 0.595 nan 8.230 nan 0.000 0.453 436 D N 2.765 123.455 120.400 0.483 0.000 2.325 436 D HA 0.042 4.681 4.640 -0.001 0.000 0.251 436 D C 0.778 177.060 176.300 -0.031 0.000 1.196 436 D CA 0.020 53.992 54.000 -0.048 0.000 0.866 436 D CB 1.116 41.719 40.800 -0.327 0.000 1.101 436 D HN 0.460 nan 8.370 nan 0.000 0.476 437 Q N 2.515 122.268 119.800 -0.079 0.000 2.500 437 Q HA -0.038 4.301 4.340 -0.001 0.000 0.213 437 Q C 0.378 176.324 176.000 -0.091 0.000 0.974 437 Q CA 0.514 56.281 55.803 -0.061 0.000 0.918 437 Q CB 0.219 28.945 28.738 -0.021 0.000 0.980 437 Q HN 0.437 nan 8.270 nan 0.000 0.505 438 N N 0.844 119.459 118.700 -0.142 0.000 2.235 438 N HA -0.014 4.725 4.740 -0.001 0.000 0.209 438 N C -0.320 175.104 175.510 -0.143 0.000 1.122 438 N CA 0.031 53.002 53.050 -0.133 0.000 0.845 438 N CB 0.252 38.650 38.487 -0.150 0.000 1.004 438 N HN 0.155 nan 8.380 nan 0.000 0.499 439 N N 0.496 119.111 118.700 -0.142 0.000 2.702 439 N HA -0.298 4.441 4.740 -0.001 0.000 0.255 439 N C 0.888 176.236 175.510 -0.270 0.000 0.983 439 N CA 1.097 54.039 53.050 -0.180 0.000 0.768 439 N CB -0.637 37.822 38.487 -0.047 0.000 0.918 439 N HN 0.480 nan 8.380 nan 0.000 0.540 440 R N -0.737 119.575 120.500 -0.313 0.000 2.164 440 R HA 0.566 4.906 4.340 -0.001 0.000 0.198 440 R C 1.146 177.289 176.300 -0.261 0.000 1.028 440 R CA 1.554 57.510 56.100 -0.239 0.000 1.083 440 R CB -0.470 29.722 30.300 -0.179 0.000 1.026 440 R HN 0.698 nan 8.270 nan 0.000 0.514 441 E N 2.042 122.060 120.200 -0.303 0.000 2.528 441 E HA 0.483 4.832 4.350 -0.001 0.000 0.277 441 E C -1.406 175.167 176.600 -0.045 0.000 0.980 441 E CA -0.772 55.529 56.400 -0.164 0.000 0.796 441 E CB -0.075 29.602 29.700 -0.039 0.000 1.427 441 E HN 0.571 nan 8.360 nan 0.000 0.394 442 H N 0.157 119.289 119.070 0.102 0.000 2.562 442 H HA 0.446 5.001 4.556 -0.001 0.000 0.352 442 H C 0.227 175.623 175.328 0.114 0.000 1.125 442 H CA -0.701 55.441 56.048 0.157 0.000 1.379 442 H CB 1.809 31.627 29.762 0.092 0.000 1.464 442 H HN 0.351 nan 8.280 nan 0.000 0.563 443 V N 5.071 125.114 119.914 0.214 0.000 2.385 443 V HA 0.208 4.327 4.120 -0.001 0.000 0.269 443 V C 0.545 176.628 176.094 -0.018 0.000 1.043 443 V CA -0.180 62.090 62.300 -0.051 0.000 0.906 443 V CB 0.626 32.260 31.823 -0.314 0.000 0.995 443 V HN 0.548 nan 8.190 nan 0.000 0.467 444 I N 4.002 124.553 120.570 -0.032 0.000 2.730 444 I HA 0.730 4.899 4.170 -0.001 0.000 0.298 444 I C -1.542 174.607 176.117 0.054 0.000 1.089 444 I CA -0.261 61.079 61.300 0.067 0.000 1.041 444 I CB 2.459 40.509 38.000 0.084 0.000 1.235 444 I HN 0.637 nan 8.210 nan 0.000 0.423 445 D N 4.172 124.682 120.400 0.183 0.000 2.622 445 D HA 0.855 5.494 4.640 -0.001 0.000 0.255 445 D C -1.771 174.618 176.300 0.148 0.000 1.246 445 D CA -0.069 54.037 54.000 0.177 0.000 0.795 445 D CB 2.527 43.493 40.800 0.277 0.000 1.369 445 D HN 0.876 nan 8.370 nan 0.000 0.425 446 A N 0.183 123.066 122.820 0.105 0.000 2.586 446 A HA 0.817 5.137 4.320 -0.001 0.000 0.290 446 A C -1.875 175.736 177.584 0.046 0.000 1.086 446 A CA -0.662 51.343 52.037 -0.052 0.000 0.665 446 A CB 1.037 19.983 19.000 -0.090 0.000 1.279 446 A HN 0.775 nan 8.150 nan 0.000 0.423 447 F N -1.814 118.143 119.950 0.013 0.000 2.719 447 F HA 0.801 5.327 4.527 -0.001 0.000 0.309 447 F C -0.901 174.870 175.800 -0.048 0.000 1.138 447 F CA -0.979 57.020 58.000 -0.002 0.000 0.943 447 F CB 1.114 40.132 39.000 0.030 0.000 1.304 447 F HN 0.597 nan 8.300 nan 0.000 0.445 448 R N 1.505 122.145 120.500 0.234 0.000 2.393 448 R HA 0.565 4.904 4.340 -0.001 0.000 0.310 448 R C -2.699 173.667 176.300 0.111 0.000 0.968 448 R CA -1.744 54.407 56.100 0.085 0.000 0.867 448 R CB 1.575 31.872 30.300 -0.004 0.000 1.124 448 R HN 0.395 nan 8.270 nan 0.000 0.450 449 P HA -0.139 nan 4.420 nan 0.000 0.263 449 P C -0.769 176.284 177.300 -0.412 0.000 1.175 449 P CA 0.267 63.008 63.100 -0.598 0.000 0.761 449 P CB 0.445 31.607 31.700 -0.896 0.000 0.794 450 D N 3.226 123.421 120.400 -0.342 0.000 2.422 450 D HA 0.009 4.648 4.640 -0.001 0.000 0.227 450 D C 0.967 177.314 176.300 0.079 0.000 1.190 450 D CA -0.047 53.947 54.000 -0.010 0.000 0.905 450 D CB 0.461 41.350 40.800 0.148 0.000 1.034 450 D HN -0.043 nan 8.370 nan 0.000 0.507 451 V N 3.359 123.289 119.914 0.026 0.000 3.026 451 V HA -0.187 3.932 4.120 -0.001 0.000 0.265 451 V C 2.270 178.461 176.094 0.160 0.000 1.121 451 V CA 2.155 64.518 62.300 0.105 0.000 1.142 451 V CB -0.819 31.036 31.823 0.053 0.000 0.730 451 V HN 0.701 nan 8.190 nan 0.000 0.503 452 T N -4.163 110.476 114.554 0.141 0.000 3.086 452 T HA 0.115 4.464 4.350 -0.001 0.000 0.250 452 T C 0.896 175.681 174.700 0.141 0.000 1.074 452 T CA 0.477 62.650 62.100 0.121 0.000 0.988 452 T CB 0.237 69.154 68.868 0.081 0.000 0.988 452 T HN 0.295 nan 8.240 nan 0.000 0.530 453 S N 1.521 117.353 115.700 0.219 0.000 2.586 453 S HA 0.359 4.828 4.470 -0.001 0.000 0.274 453 S C 1.572 176.259 174.600 0.144 0.000 1.281 453 S CA -0.152 58.164 58.200 0.194 0.000 1.035 453 S CB 1.042 64.412 63.200 0.283 0.000 0.962 453 S HN 0.507 nan 8.310 nan 0.000 0.512 454 S N 3.251 118.974 115.700 0.039 0.000 2.507 454 S HA -0.054 4.416 4.470 -0.001 0.000 0.235 454 S C 1.636 176.178 174.600 -0.098 0.000 0.988 454 S CA 1.014 59.205 58.200 -0.016 0.000 0.944 454 S CB -0.375 62.801 63.200 -0.040 0.000 0.762 454 S HN 0.584 nan 8.310 nan 0.000 0.526 455 S N 0.933 116.510 115.700 -0.205 0.000 2.453 455 S HA 0.189 4.658 4.470 -0.001 0.000 0.231 455 S C 0.655 174.858 174.600 -0.662 0.000 1.005 455 S CA 0.774 58.668 58.200 -0.510 0.000 0.949 455 S CB -0.363 62.382 63.200 -0.758 0.000 0.774 455 S HN 0.721 nan 8.310 nan 0.000 0.510 456 F N 0.859 120.895 119.950 0.144 0.000 2.682 456 F HA 0.333 4.860 4.527 -0.001 0.000 0.308 456 F C 0.966 176.959 175.800 0.322 0.000 1.093 456 F CA -0.534 57.628 58.000 0.270 0.000 1.244 456 F CB 0.154 39.353 39.000 0.333 0.000 1.052 456 F HN -0.050 nan 8.300 nan 0.000 0.573 457 Q N 1.108 121.049 119.800 0.234 0.000 2.396 457 Q HA 0.150 4.490 4.340 -0.001 0.000 0.221 457 Q C 0.406 176.296 176.000 -0.183 0.000 1.025 457 Q CA -0.496 55.385 55.803 0.130 0.000 0.946 457 Q CB 0.583 29.337 28.738 0.026 0.000 1.224 457 Q HN 0.255 nan 8.270 nan 0.000 0.539 458 R N 1.539 121.699 120.500 -0.566 0.000 2.484 458 R HA 0.104 4.444 4.340 -0.001 0.000 0.293 458 R C -2.112 173.773 176.300 -0.692 0.000 1.023 458 R CA -1.082 54.184 56.100 -1.391 0.000 1.037 458 R CB -0.135 29.313 30.300 -1.420 0.000 0.951 458 R HN 0.247 nan 8.270 nan 0.000 0.418 459 P HA -0.092 nan 4.420 nan 0.000 0.266 459 P C -0.275 176.878 177.300 -0.246 0.000 1.195 459 P CA -0.092 62.820 63.100 -0.314 0.000 0.768 459 P CB 0.933 32.492 31.700 -0.236 0.000 0.838 460 V N 1.931 121.736 119.914 -0.181 0.000 3.307 460 V HA 0.088 4.207 4.120 -0.001 0.000 0.244 460 V C 0.791 176.817 176.094 -0.113 0.000 1.196 460 V CA 0.959 63.177 62.300 -0.136 0.000 1.132 460 V CB -0.404 31.350 31.823 -0.115 0.000 0.875 460 V HN 0.497 nan 8.190 nan 0.000 0.468 461 N N 0.284 118.911 118.700 -0.120 0.000 2.530 461 N HA 0.178 4.917 4.740 -0.001 0.000 0.283 461 N C 0.537 175.969 175.510 -0.129 0.000 1.238 461 N CA -0.112 52.871 53.050 -0.111 0.000 0.971 461 N CB 1.003 39.426 38.487 -0.106 0.000 1.195 461 N HN 0.054 nan 8.380 nan 0.000 0.583 462 D N -0.319 120.001 120.400 -0.134 0.000 2.178 462 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 462 D C -0.309 175.867 176.300 -0.208 0.000 0.980 462 D CA 1.533 55.436 54.000 -0.161 0.000 0.842 462 D CB 0.344 41.041 40.800 -0.172 0.000 0.948 462 D HN 0.309 nan 8.370 nan 0.000 0.472 463 M N -0.412 119.061 119.600 -0.212 0.000 2.550 463 M HA 0.320 4.799 4.480 -0.001 0.000 0.292 463 M C -0.699 175.486 176.300 -0.192 0.000 1.221 463 M CA -1.038 54.118 55.300 -0.240 0.000 0.873 463 M CB 2.252 34.674 32.600 -0.296 0.000 1.727 463 M HN -0.270 nan 8.290 nan 0.000 0.459 464 N N 0.847 119.422 118.700 -0.209 0.000 2.405 464 N HA 0.531 5.271 4.740 -0.001 0.000 0.269 464 N C -0.661 174.744 175.510 -0.174 0.000 1.249 464 N CA -0.374 52.561 53.050 -0.192 0.000 0.974 464 N CB 0.766 39.117 38.487 -0.226 0.000 1.204 464 N HN 0.576 nan 8.380 nan 0.000 0.565 465 I N 1.246 121.716 120.570 -0.167 0.000 2.598 465 I HA 0.027 4.196 4.170 -0.001 0.000 0.284 465 I C 0.912 176.920 176.117 -0.181 0.000 1.140 465 I CA -0.325 60.885 61.300 -0.150 0.000 1.420 465 I CB 0.335 38.252 38.000 -0.138 0.000 1.387 465 I HN 0.427 nan 8.210 nan 0.000 0.553 466 A N 5.471 128.202 122.820 -0.148 0.000 2.498 466 A HA 0.318 4.638 4.320 -0.001 0.000 0.239 466 A C 0.197 177.744 177.584 -0.062 0.000 1.068 466 A CA 0.157 52.134 52.037 -0.100 0.000 0.766 466 A CB 0.447 19.413 19.000 -0.056 0.000 1.003 466 A HN 0.663 nan 8.150 nan 0.000 0.497 467 S N 0.564 116.336 115.700 0.121 0.000 2.547 467 S HA 0.810 5.279 4.470 -0.001 0.000 0.281 467 S C 0.181 174.979 174.600 0.330 0.000 1.118 467 S CA 0.349 58.671 58.200 0.204 0.000 0.947 467 S CB 1.389 64.577 63.200 -0.019 0.000 1.053 467 S HN 2.059 nan 8.310 nan 0.000 0.482 468 G N 1.792 110.743 108.800 0.252 0.000 2.649 468 G HA2 0.230 4.189 3.960 -0.001 0.000 0.078 468 G HA3 0.230 4.189 3.960 -0.001 0.000 0.078 468 G C -1.402 173.394 174.900 -0.173 0.000 1.110 468 G CA 0.150 45.222 45.100 -0.046 0.000 1.269 468 G HN 0.895 nan 8.290 nan 0.000 0.581 469 C N 2.414 121.513 119.300 -0.335 0.000 2.362 469 C HA 0.508 4.967 4.460 -0.001 0.000 0.309 469 C C -1.334 173.444 174.990 -0.353 0.000 1.110 469 C CA -0.758 58.148 59.018 -0.187 0.000 1.485 469 C CB 1.161 28.979 27.740 0.130 0.000 1.949 469 C HN 0.475 nan 8.230 nan 0.000 0.419 470 P HA -0.046 nan 4.420 nan 0.000 0.218 470 P C 0.494 177.728 177.300 -0.110 0.000 1.149 470 P CA 1.245 64.248 63.100 -0.161 0.000 0.817 470 P CB 0.185 31.869 31.700 -0.026 0.000 0.785 471 L N -2.259 118.883 121.223 -0.134 0.000 3.096 471 L HA 0.271 4.610 4.340 -0.001 0.000 0.247 471 L C 1.140 177.997 176.870 -0.022 0.000 1.321 471 L CA -0.423 54.251 54.840 -0.276 0.000 1.044 471 L CB -0.443 41.360 42.059 -0.428 0.000 1.434 471 L HN -0.107 nan 8.230 nan 0.000 0.533 472 F N 0.761 120.680 119.950 -0.052 0.000 2.134 472 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 472 F C 0.891 176.727 175.800 0.058 0.000 1.097 472 F CA 0.590 58.590 58.000 0.001 0.000 1.264 472 F CB 0.269 39.261 39.000 -0.015 0.000 1.001 472 F HN 0.305 nan 8.300 nan 0.000 0.479 473 C N 1.192 120.551 119.300 0.098 0.000 2.871 473 C HA 0.443 4.903 4.460 -0.001 0.000 0.378 473 C C -2.786 172.226 174.990 0.037 0.000 1.052 473 C CA -1.713 57.276 59.018 -0.049 0.000 1.250 473 C CB 0.880 28.525 27.740 -0.157 0.000 1.689 473 C HN 0.059 nan 8.230 nan 0.000 0.506 474 P HA 0.110 nan 4.420 nan 0.000 0.271 474 P C 0.773 177.925 177.300 -0.246 0.000 1.220 474 P CA 0.140 62.951 63.100 -0.481 0.000 0.768 474 P CB 0.827 32.321 31.700 -0.345 0.000 0.848 475 V N 2.811 122.591 119.914 -0.225 0.000 2.380 475 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 475 V C 2.259 178.320 176.094 -0.054 0.000 1.063 475 V CA 2.738 64.990 62.300 -0.080 0.000 1.055 475 V CB -1.386 30.408 31.823 -0.048 0.000 0.657 475 V HN 0.685 nan 8.190 nan 0.000 0.455 476 S N -0.208 115.442 115.700 -0.085 0.000 2.383 476 S HA -0.264 4.205 4.470 -0.001 0.000 0.227 476 S C 1.894 176.480 174.600 -0.022 0.000 1.026 476 S CA 1.626 59.800 58.200 -0.043 0.000 0.981 476 S CB -0.312 62.857 63.200 -0.052 0.000 0.818 476 S HN 0.643 nan 8.310 nan 0.000 0.472 477 K N 1.353 121.723 120.400 -0.050 0.000 1.974 477 K HA -0.173 4.146 4.320 -0.001 0.000 0.226 477 K C 1.576 178.197 176.600 0.036 0.000 1.039 477 K CA 1.776 58.049 56.287 -0.023 0.000 1.022 477 K CB -0.493 31.950 32.500 -0.094 0.000 0.746 477 K HN 0.637 nan 8.250 nan 0.000 0.445 478 M N -0.854 118.729 119.600 -0.028 0.000 1.747 478 M HA 0.225 4.704 4.480 -0.001 0.000 0.133 478 M C 1.202 177.562 176.300 0.100 0.000 1.070 478 M CA 1.618 56.974 55.300 0.093 0.000 0.856 478 M CB -0.659 31.883 32.600 -0.097 0.000 0.861 478 M HN 0.625 nan 8.290 nan 0.000 0.451 479 E N -1.285 118.996 120.200 0.136 0.000 4.340 479 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 479 E C 1.368 178.047 176.600 0.132 0.000 1.304 479 E CA 3.464 59.977 56.400 0.189 0.000 2.260 479 E CB -2.719 27.083 29.700 0.169 0.000 1.882 479 E HN 1.485 nan 8.360 nan 0.000 0.326 480 A N 2.025 124.898 122.820 0.089 0.000 3.141 480 A HA 0.565 4.884 4.320 -0.001 0.000 0.158 480 A C 1.978 179.601 177.584 0.064 0.000 1.606 480 A CA 2.583 54.658 52.037 0.064 0.000 1.052 480 A CB -1.022 18.003 19.000 0.041 0.000 1.645 480 A HN 2.082 nan 8.150 nan 0.000 0.778 481 K N -1.589 118.839 120.400 0.047 0.000 2.170 481 K HA 0.432 4.751 4.320 -0.001 0.000 0.241 481 K C 0.303 176.935 176.600 0.053 0.000 1.071 481 K CA 0.728 57.037 56.287 0.037 0.000 0.822 481 K CB -0.704 31.809 32.500 0.023 0.000 1.097 481 K HN 1.246 nan 8.250 nan 0.000 0.522 482 N N -2.876 115.838 118.700 0.024 0.000 6.529 482 N HA -0.143 4.597 4.740 -0.001 0.000 0.417 482 N C -0.121 175.351 175.510 -0.064 0.000 1.177 482 N CA 0.642 53.692 53.050 -0.001 0.000 1.750 482 N CB -1.041 37.526 38.487 0.134 0.000 0.753 482 N HN 0.879 nan 8.380 nan 0.000 0.402 483 S N -1.674 113.894 115.700 -0.221 0.000 2.601 483 S HA 0.288 4.757 4.470 -0.001 0.000 0.244 483 S C 0.522 174.957 174.600 -0.276 0.000 1.001 483 S CA -0.387 57.673 58.200 -0.234 0.000 0.984 483 S CB -0.280 62.771 63.200 -0.249 0.000 0.842 483 S HN 0.552 nan 8.310 nan 0.000 0.474 484 Y N 1.116 121.394 120.300 -0.036 0.000 2.420 484 Y HA 0.263 4.812 4.550 -0.001 0.000 0.292 484 Y C 0.832 176.663 175.900 -0.116 0.000 1.119 484 Y CA 0.006 58.079 58.100 -0.046 0.000 1.229 484 Y CB 0.238 38.667 38.460 -0.051 0.000 1.026 484 Y HN 0.173 nan 8.280 nan 0.000 0.554 485 V N 2.099 122.007 119.914 -0.010 0.000 2.328 485 V HA 0.388 4.507 4.120 -0.001 0.000 0.278 485 V C -0.347 175.716 176.094 -0.052 0.000 1.021 485 V CA -0.792 61.425 62.300 -0.138 0.000 0.838 485 V CB 1.163 32.890 31.823 -0.160 0.000 0.999 485 V HN 0.093 nan 8.190 nan 0.000 0.447 486 R N 3.422 123.901 120.500 -0.035 0.000 2.575 486 R HA 0.378 4.717 4.340 -0.001 0.000 0.293 486 R C -0.762 175.545 176.300 0.012 0.000 0.983 486 R CA -0.501 55.600 56.100 0.003 0.000 0.887 486 R CB 1.252 31.567 30.300 0.024 0.000 1.184 486 R HN 0.758 nan 8.270 nan 0.000 0.445 487 D N 3.251 123.661 120.400 0.017 0.000 2.686 487 D HA -0.219 4.420 4.640 -0.001 0.000 0.235 487 D C -0.442 175.868 176.300 0.017 0.000 1.160 487 D CA 1.878 55.891 54.000 0.021 0.000 0.645 487 D CB -0.728 40.089 40.800 0.028 0.000 1.039 487 D HN 0.921 nan 8.370 nan 0.000 0.423 488 D N -1.858 118.559 120.400 0.028 0.000 2.772 488 D HA -0.209 4.430 4.640 -0.001 0.000 0.233 488 D C -0.562 175.759 176.300 0.034 0.000 1.143 488 D CA 1.501 55.539 54.000 0.063 0.000 0.700 488 D CB -0.824 40.015 40.800 0.066 0.000 1.076 488 D HN 0.722 nan 8.370 nan 0.000 0.430 489 A N -0.389 122.383 122.820 -0.079 0.000 2.594 489 A HA 0.758 5.077 4.320 -0.001 0.000 0.295 489 A C -0.314 177.052 177.584 -0.362 0.000 1.071 489 A CA -0.460 51.448 52.037 -0.215 0.000 0.685 489 A CB 1.303 20.155 19.000 -0.248 0.000 1.285 489 A HN 0.658 nan 8.150 nan 0.000 0.405 490 I N -2.483 117.780 120.570 -0.512 0.000 3.002 490 I HA 0.925 5.094 4.170 -0.001 0.000 0.310 490 I C -1.670 174.149 176.117 -0.496 0.000 1.087 490 I CA -1.152 59.902 61.300 -0.411 0.000 1.017 490 I CB 2.216 39.909 38.000 -0.512 0.000 1.226 490 I HN 0.425 nan 8.210 nan 0.000 0.443 491 F N 4.046 123.923 119.950 -0.121 0.000 2.507 491 F HA 0.573 5.099 4.527 -0.001 0.000 0.328 491 F C -0.292 175.486 175.800 -0.037 0.000 1.136 491 F CA -0.684 57.264 58.000 -0.087 0.000 0.930 491 F CB 1.783 40.748 39.000 -0.057 0.000 1.166 491 F HN 0.163 nan 8.300 nan 0.000 0.436 492 I N 3.303 123.944 120.570 0.119 0.000 2.392 492 I HA 0.396 4.566 4.170 -0.001 0.000 0.295 492 I C -0.319 175.904 176.117 0.176 0.000 0.985 492 I CA -0.782 60.618 61.300 0.167 0.000 1.221 492 I CB 1.777 39.914 38.000 0.229 0.000 1.366 492 I HN 0.581 nan 8.210 nan 0.000 0.467 493 K N 4.263 124.746 120.400 0.139 0.000 2.371 493 K HA 0.826 5.145 4.320 -0.001 0.000 0.251 493 K C -1.486 175.166 176.600 0.087 0.000 0.934 493 K CA -0.530 55.797 56.287 0.067 0.000 0.798 493 K CB 2.476 34.980 32.500 0.007 0.000 1.204 493 K HN 0.764 nan 8.250 nan 0.000 0.427 494 A N 4.649 127.504 122.820 0.058 0.000 2.393 494 A HA 0.686 5.006 4.320 -0.001 0.000 0.306 494 A C -1.152 176.448 177.584 0.027 0.000 1.050 494 A CA -0.819 51.263 52.037 0.076 0.000 0.724 494 A CB 0.730 19.833 19.000 0.172 0.000 1.248 494 A HN 0.691 nan 8.150 nan 0.000 0.424 495 I N 2.630 123.220 120.570 0.033 0.000 2.468 495 I HA 0.320 4.489 4.170 -0.001 0.000 0.285 495 I C -0.934 175.199 176.117 0.026 0.000 1.039 495 I CA -0.817 60.502 61.300 0.031 0.000 1.074 495 I CB 2.049 40.050 38.000 0.002 0.000 1.228 495 I HN 0.295 nan 8.210 nan 0.000 0.436 496 V N 4.757 124.734 119.914 0.106 0.000 2.333 496 V HA 0.124 4.243 4.120 -0.001 0.000 0.274 496 V C 0.033 176.159 176.094 0.053 0.000 1.028 496 V CA -0.519 61.833 62.300 0.086 0.000 0.851 496 V CB 1.429 33.408 31.823 0.260 0.000 1.000 496 V HN 0.720 nan 8.190 nan 0.000 0.456 497 D N 3.836 124.221 120.400 -0.025 0.000 2.493 497 D HA 0.064 4.703 4.640 -0.001 0.000 0.240 497 D C 0.783 177.067 176.300 -0.027 0.000 1.142 497 D CA 0.242 54.223 54.000 -0.032 0.000 0.872 497 D CB 0.779 41.536 40.800 -0.072 0.000 1.173 497 D HN 0.502 nan 8.370 nan 0.000 0.467 498 L N 3.026 124.250 121.223 0.002 0.000 2.653 498 L HA 0.140 4.479 4.340 -0.001 0.000 0.231 498 L C 0.696 177.558 176.870 -0.013 0.000 1.153 498 L CA -0.250 54.598 54.840 0.013 0.000 0.933 498 L CB -0.331 41.761 42.059 0.055 0.000 1.175 498 L HN 0.405 nan 8.230 nan 0.000 0.473 499 T N 0.909 115.441 114.554 -0.037 0.000 2.905 499 T HA 0.189 4.538 4.350 -0.001 0.000 0.299 499 T C 1.308 175.978 174.700 -0.051 0.000 1.024 499 T CA 1.221 63.297 62.100 -0.040 0.000 1.151 499 T CB 0.839 69.677 68.868 -0.050 0.000 0.987 499 T HN 0.649 nan 8.240 nan 0.000 0.535 500 G N 2.354 111.134 108.800 -0.033 0.000 2.205 500 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.261 500 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.261 500 G C 0.142 175.029 174.900 -0.021 0.000 0.980 500 G CA 0.143 45.222 45.100 -0.034 0.000 0.632 500 G HN 0.632 nan 8.290 nan 0.000 0.533 501 L N 0.000 121.219 121.223 -0.006 0.000 2.949 501 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 501 L CA 0.000 54.853 54.840 0.021 0.000 0.813 501 L CB 0.000 42.092 42.059 0.055 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502